MP2 saddle

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jcpkato

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Sep 22, 2020, 9:38:28 AM9/22/20
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Hi.

Im trying to run a ts calculation and i get this in the output. 
Can someone please explain me whats the problem?
Thanks in advance.

------------------------------------------------------------------------
 sym_geom_project: sym_center_map is inconsistent with requested accuracy                   1
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line :
    31: task mp2 saddle
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 There is an error in the input file
 ------------------------------------------------------------------------



Also my input is something like this

start mp2
memory 6000 mb
#
geometry
   C        1.42301       -0.03946        0.00000
  Cl       -0.77590       -0.08269       -0.00000
   H        1.52367        0.54480        0.92357
   H        1.52371        0.54475       -0.92360
   H        1.87594       -1.05449        0.00004
   H       -0.27110        1.60746        0.00001
end
#
basis spherical
  * library aug-cc-pvdz
end
#
charge -1
#
scf
  direct
  singlet
  maxiter 500
end
#
stepper
  ts
  maxiter 2000
end
#
task mp2 saddle
task mp2 frequencies



Edoardo Aprà

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Oct 27, 2020, 3:44:32 PM10/27/20
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This input works correctly with NWChem 7.0.2, without stopping the error message that was reported

jcpkato

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Oct 28, 2020, 10:22:07 AM10/28/20
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Thank you.

Then, I'll upgrade my version.

Thank you.
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